1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C25H22F3N3O2 — CID 95081862

About 1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 95081862) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 95081862
• Molecular Formula: C25H22F3N3O2
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.17
• IUPAC Name: 1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: C[C@@H]1Cc2ccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2N1C(=O)c1ccccc1
• InChI: InChI=1S/C25H22F3N3O2/c1-16-12-19-11-10-17(13-22(19)31(16)23(32)18-6-3-2-4-7-18)15-29-24(33)30-21-9-5-8-20(14-21)25(26,27)28/h2-11,13-14,16H,12,15H2,1H3,(H2,29,30,33)/t16-/m1/s1
• InChIKey: MLLFPVJUFLWTJV-MRXNPFEDSA-N
• XLogP: 5.62
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 95081862) is 1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is C[C@@H]1Cc2ccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2N1C(=O)c1ccccc1.

What is the InChIKey of 1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is MLLFPVJUFLWTJV-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-16-12-19-11-10-17(13-22(19)31(16)23(32)18-6-3-2-4-7-18)15-29-24(33)30-21-9-5-8-20(14-21)25(26,27)28/h2-11,13-14,16H,12,15H2,1H3,(H2,29,30,33)/t16-/m1/s1.

What are the key properties of 1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 453.46 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R)-1-benzoyl-2-methyl-2,3-dihydroindol-6-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 95081862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).